Compound Detail

CHEMBL1404493

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CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1404493
Phase	Preclinical
Structure Type	MOL
InChI Key	UWAONFYRUIQPSR-UHFFFAOYSA-M
Parent Compound	CHEMBL1619553
Active Moiety	CHEMBL1619553

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.6

MW (Da)

6.00

ALogP

HBA

HBD

7.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H27IN2S
MW	502.47
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.87

Activity Summary

EC50 10 meas. best 7.34

IC50 10 meas. best 6.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.34	5.86	46.0	4
BJ CHEMBL614358	EC50	6.47	5.6567	337.0	3
Unchecked CHEMBL612545	IC50	6.19	6.19	640.0	1
COUP transcription factor 2 CHEMBL1961790	IC50	5.75	5.75	1786.0	1
Streptokinase A CHEMBL1293228	EC50	5.37	5.37	4226.0	1
Jurkat CHEMBL397	IC50	5.09	5.09	8080.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.08	5.08	8216.0	1
Streptococcus CHEMBL612313	EC50	5.05	5.05	8852.0	1
Neuropeptides B/W receptor type 1 CHEMBL1293293	IC50	5.04	5.04	9197.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.62	4.62	23900.0	1
Tegument protein VP16 CHEMBL4218	IC50	4.51	4.51	30884.0	1
No relevant target CHEMBL2362975	IC50	4.14	4.14	72332.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	46.0	nM	7.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ...	-
BJ	EC50	=	337.0	nM	6.47	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	640.0	nM	6.19	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Unchecked	EC50	=	1433.0	nM	5.84	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
COUP transcription factor 2	IC50	=	1786.0	nM	5.75	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
BJ	EC50	=	2337.0	nM	5.63	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Streptokinase A	EC50	=	4226.0	nM	5.37	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	5673.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Jurkat	IC50	=	8080.0	nM	5.09	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Streptococcus sp. 'group A'	EC50	=	8216.0	nM	5.08	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	8852.0	nM	5.05	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Neuropeptides B/W receptor type 1	IC50	=	9197.0	nM	5.04	PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput sc...	-
Unchecked	EC50	=	9663.0	nM	5.01	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
BJ	EC50	=	13660.0	nM	4.87	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Apoptotic protease-activating factor 1	IC50	=	23900.0	nM	4.62	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Tegument protein VP16	IC50	=	30884.0	nM	4.51	PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc...	-
No relevant target	IC50	=	72332.0	nM	4.14	PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-...	-

Literature References

PubMed	DOI	Target Context	# Activities
28051303	10.1021/acs.jmedchem.6b01203	Candida albicans	3

Data from ChEMBL 36 via Core Engine